3-[2-(difluoromethylsulfonyl)anilino]-2-methoxypropanoic acid

C11H13F2NO5S — CID 106108570

IUPAC3-[2-(difluoromethylsulfonyl)anilino]-2-methoxypropanoic acid
SMILESCOC(CNc1ccccc1S(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C11H13F2NO5S/c1-19-8(10(15)16)6-14-7-4-2-3-5-9(7)20(17,18)11(12)13/h2-5,8,11,14H,6H2,1H3,(H,15,16)
InChIKeyGYPOQEGASFKGMB-UHFFFAOYSA-N
MW309.29 g/mol
LogP1.19
Rot. Bonds7

About 3-[2-(difluoromethylsulfonyl)anilino]-2-methoxypropanoic acid

3-[2-(difluoromethylsulfonyl)anilino]-2-methoxypropanoic acid (PubChem CID 106108570) has the molecular formula C11H13F2NO5S and a molecular weight of 309.29 g/mol. Its IUPAC name is 3-[2-(difluoromethylsulfonyl)anilino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[2-(difluoromethylsulfonyl)anilino]-2-methoxypropanoic acid
PubChem CID106108570
Molecular FormulaC11H13F2NO5S
Molecular Weight309.29 g/mol
Exact Mass309.05
IUPAC Name3-[2-(difluoromethylsulfonyl)anilino]-2-methoxypropanoic acid
SMILESCOC(CNc1ccccc1S(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C11H13F2NO5S/c1-19-8(10(15)16)6-14-7-4-2-3-5-9(7)20(17,18)11(12)13/h2-5,8,11,14H,6H2,1H3,(H,15,16)
InChIKeyGYPOQEGASFKGMB-UHFFFAOYSA-N
XLogP1.19
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(difluoromethylsulfonyl)anilino]-2,2-dimethylpropanoic acid
CID 115427654
3-[2-(difluoromethylsulfonyl)anilino]propane-1,2-diol
CID 66177121
3-[2-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid
CID 55049071
N-tert-butyl-2-[2-(difluoromethylsulfonyl)anilino]acetamide
CID 78954690
2-methoxy-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 104936834
4-[2-(difluoromethylsulfonyl)anilino]-1-methoxybutan-2-ol
CID 103875676
N-[2-(difluoromethylsulfonyl)phenyl]-2-propan-2-yloxyacetamide
CID 115593870
4-[[2-(difluoromethylsulfonyl)anilino]methyl]cyclohexan-1-ol
CID 106129965
3-[2-(difluoromethylsulfonyl)anilino]-N,N-dimethylpropanamide
CID 60925281
2-[[2-[2-(difluoromethylsulfonyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912795
3-(2-cyano-3-fluoroanilino)-2-methoxypropanoic acid
CID 106108357
3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol
CID 43455403

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethylsulfonyl)anilino]-2-methoxypropanoic acid?
The IUPAC name of 3-[2-(difluoromethylsulfonyl)anilino]-2-methoxypropanoic acid (CID 106108570) is 3-[2-(difluoromethylsulfonyl)anilino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[2-(difluoromethylsulfonyl)anilino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[2-(difluoromethylsulfonyl)anilino]-2-methoxypropanoic acid is COC(CNc1ccccc1S(=O)(=O)C(F)F)C(=O)O.
What is the InChIKey of 3-[2-(difluoromethylsulfonyl)anilino]-2-methoxypropanoic acid?
The InChIKey is GYPOQEGASFKGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO5S/c1-19-8(10(15)16)6-14-7-4-2-3-5-9(7)20(17,18)11(12)13/h2-5,8,11,14H,6H2,1H3,(H,15,16).
What are the key properties of 3-[2-(difluoromethylsulfonyl)anilino]-2-methoxypropanoic acid?
3-[2-(difluoromethylsulfonyl)anilino]-2-methoxypropanoic acid has a molecular weight of 309.29 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethylsulfonyl)anilino]-2-methoxypropanoic acid is sourced from PubChem (CID 106108570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).